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901719

Benzyl (S)-2-(5-bromo-1H-indole-3-carbonyl)pyrrolidine-1-carboxylate

Name: Benzyl (<I>S</I>)-2-(5-bromo-1<I>H</I>-indole-3-carbonyl)pyrrolidine-1-carboxylate
Brand: ALDRICH

Synonym(s):

Aryl halide chemistry informer library compound X5

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About This Item

Empirical Formula (Hill Notation):

C₂₁H₁₉BrN₂O₃

CAS Number:

199659-03-5

Molecular Weight:

427.29

MDL number:

MFCD22124901

UNSPSC Code:

12352101

NACRES:

NA.22

Form:

powder or crystals

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Properties

form

powder or crystals

mp

191 °C

SMILES string

Brc1cc2c([nH]cc2C(=O)[C@H]3N(CCC3)C(=O)OCc4ccccc4)cc1

InChI

1S/C21H19BrN2O3/c22-15-8-9-18-16(11-15)17(12-23-18)20(25)19-7-4-10-24(19)21(26)27-13-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,19,23H,4,7,10,13H2/t19-/m0/s1

InChI key

CWHKVBJSRGJFFN-IBGZPJMESA-N

Description

Application

This product is Informer compound X5 of the Aryl Halide Chemistry Informer Library developed by chemists at Merck & Co., Inc., Kenilworth, NJ, U.S., which contains 18 drug-like molecules representative of those encountered in complex synthesis. By screening a new reaction against the Informer Library, chemists can directly compare and analyse a reaction′s successes and shortcomings among different methods and various research teams. It may also be used to facilitate deeper method development for performance or utility.

Other Notes

Chemistry informer libraries: a chemoinformatics enabled approach to evaluate and advance synthetic methods, Chem. Sci., 2016, 7, 2604-2613

Synthesis of Complex Druglike Molecules by the Use of Highly Functionalized Bench-Stable Organozinc Reagents

Disclaimer

Not fully tested.

Storage Class

11 - Combustible Solids

wgk

WGK 3

flash_point_f

Not applicable

flash_point_c

Not applicable

Regulatory Information

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